[(2-chloro-4,5-diethoxyphenyl)methyl](methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 519716
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: c1(cn(nc1)C)CN(Cc1c(cc(c(c1)OCC)OCC)Cl)C
• Canonical SMILES: CCOc1cc(CN(Cc2cnn(c2)C)C)c(cc1OCC)Cl
• InChI: InChI=1S/C17H24ClN3O2/c1-5-22-16-7-14(15(18)8-17(16)23-6-2)12-20(3)10-13-9-19-21(4)11-13/h7-9,11H,5-6,10,12H2,1-4H3
• InChIKey: FPHKLLDLFHAWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-4,5-diethoxyphenyl)methyl](methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(2-chloro-4,5-diethoxyphenyl)methyl](methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: (2-chloro-4,5-diethoxybenzyl)methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9791678
• LogD (pH = 7.4): 3.0113099
• Log P: 3.0692937
• 摩尔折射率: 105.3451 cm^3
• 极化性: 36.12546 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.65
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8